2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 712758
• Molecular Formular: C16H14F3N5O
• Molecular Mass: 349.3104696
• Monoisotopic Mass: 349.11504475
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=c1[nH]c(CNc2nccc(n2)CCC(F)(F)F)nc2c1cccc2
• InChI: InChI=1S/C16H14F3N5O/c17-16(18,19)7-5-10-6-8-20-15(22-10)21-9-13-23-12-4-2-1-3-11(12)14(25)24-13/h1-4,6,8H,5,7,9H2,(H,20,21,22)(H,23,24,25)
• InChIKey: OUGOETZOUKYNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-3H-quinazolin-4-one
• Synonyms: 2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1402428
• LogD (pH = 7.4): 2.1405349
• Log P: 2.1427054
• Molar Refractivity: 88.2956 cm^3
• Polarizability: 30.590128 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.35
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5